[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C25H23FN8O — CID 164850972

IUPAC[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cccc(F)c67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-9-19(33-35-13)25(12-27)15-6-8-34(11-16(15)25)20-10-29-23-22(31-32-24(23)30-20)14-5-7-28-18-4-2-3-17(26)21(14)18/h2-5,7,9-10,15-16H,6,8,11-12,27H2,1H3,(H,30,31,32)/t15-,16+,25+/m1/s1
InChIKeyMIIWAJRVEHJIKN-TWKFVSLJSA-N
MW470.51 g/mol
LogP3.36
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850972) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850972
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cccc(F)c67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-9-19(33-35-13)25(12-27)15-6-8-34(11-16(15)25)20-10-29-23-22(31-32-24(23)30-20)14-5-7-28-18-4-2-3-17(26)21(14)18/h2-5,7,9-10,15-16H,6,8,11-12,27H2,1H3,(H,30,31,32)/t15-,16+,25+/m1/s1
InChIKeyMIIWAJRVEHJIKN-TWKFVSLJSA-N
XLogP3.36
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850972) is [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cccc(F)c67)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is MIIWAJRVEHJIKN-TWKFVSLJSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-13-9-19(33-35-13)25(12-27)15-6-8-34(11-16(15)25)20-10-29-23-22(31-32-24(23)30-20)14-5-7-28-18-4-2-3-17(26)21(14)18/h2-5,7,9-10,15-16H,6,8,11-12,27H2,1H3,(H,30,31,32)/t15-,16+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 470.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(5-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).